MMsINC Database Search


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MMsINC code: MMs03006205

Type: Ionized
Formula: C₁₁H₁₆N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C)c1cccnc1

InChI:

InChI=1/C11H15N3O/c1-13-5-7-14(8-6-13)11(15)10-3-2-4-12-9-10/h2-4,9H,5-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8503 kcal/mol

Physical Properties
Molecular Weight: 206.269 g/mol	logS: -0.18922	SlogP: -0.9479	Reactive groups: 0

Topological Properties
Globularity: 0.120186	Sterimol/B1: 2.81911	Sterimol/B2: 3.00498	Sterimol/B3: 4.1777
Sterimol/B4: 5.14529	Sterimol/L: 13.3935

Surface and Volume Properties
Accessible surface: 424.177	Positive charged surface: 344.863	Negative charged surface: 79.3139	Volume: 212.25
Hydrophobic surface: 329.737	Hydrophilic surface: 94.44

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03006204
PUBCHEM-ZINC03187233